N-ethyl-5-piperidin-3-yl-3-(1,3-thiazol-5-yl)pyrazolo[1,5-a]pyrimidin-7-amine;N-methylbut-3-en-2-imine

C21H29N7S — CID 143803577

IUPACN-ethyl-5-piperidin-3-yl-3-(1,3-thiazol-5-yl)pyrazolo[1,5-a]pyrimidin-7-amine;N-methylbut-3-en-2-imine
SMILESC=C/C(C)=N/C.CCNc1cc(C2CCCNC2)nc2c(-c3cncs3)cnn12
InChIInChI=1S/C16H20N6S.C5H9N/c1-2-19-15-6-13(11-4-3-5-17-7-11)21-16-12(8-20-22(15)16)14-9-18-10-23-14;1-4-5(2)6-3/h6,8-11,17,19H,2-5,7H2,1H3;4H,1H2,2-3H3/b;6-5+
InChIKeyYMIPXJIHMATVKJ-MXDQRGINSA-N
MW411.58 g/mol
LogP4.01
Rot. Bonds5

About N-ethyl-5-piperidin-3-yl-3-(1,3-thiazol-5-yl)pyrazolo[1,5-a]pyrimidin-7-amine;N-methylbut-3-en-2-imine

N-ethyl-5-piperidin-3-yl-3-(1,3-thiazol-5-yl)pyrazolo[1,5-a]pyrimidin-7-amine;N-methylbut-3-en-2-imine (PubChem CID 143803577) has the molecular formula C21H29N7S and a molecular weight of 411.58 g/mol. Its IUPAC name is N-ethyl-5-piperidin-3-yl-3-(1,3-thiazol-5-yl)pyrazolo[1,5-a]pyrimidin-7-amine;N-methylbut-3-en-2-imine.

Molecular Properties

Compound NameN-ethyl-5-piperidin-3-yl-3-(1,3-thiazol-5-yl)pyrazolo[1,5-a]pyrimidin-7-amine;N-methylbut-3-en-2-imine
PubChem CID143803577
Molecular FormulaC21H29N7S
Molecular Weight411.58 g/mol
Exact Mass411.22
IUPAC NameN-ethyl-5-piperidin-3-yl-3-(1,3-thiazol-5-yl)pyrazolo[1,5-a]pyrimidin-7-amine;N-methylbut-3-en-2-imine
SMILESC=C/C(C)=N/C.CCNc1cc(C2CCCNC2)nc2c(-c3cncs3)cnn12
InChIInChI=1S/C16H20N6S.C5H9N/c1-2-19-15-6-13(11-4-3-5-17-7-11)21-16-12(8-20-22(15)16)14-9-18-10-23-14;1-4-5(2)6-3/h6,8-11,17,19H,2-5,7H2,1H3;4H,1H2,2-3H3/b;6-5+
InChIKeyYMIPXJIHMATVKJ-MXDQRGINSA-N
XLogP4.01
TPSA79.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.58
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-5-piperidin-3-yl-3-(1,3-thiazol-5-yl)pyrazolo[1,5-a]pyrimidin-7-amine;N-methylbut-3-en-2-imine?
The IUPAC name of N-ethyl-5-piperidin-3-yl-3-(1,3-thiazol-5-yl)pyrazolo[1,5-a]pyrimidin-7-amine;N-methylbut-3-en-2-imine (CID 143803577) is N-ethyl-5-piperidin-3-yl-3-(1,3-thiazol-5-yl)pyrazolo[1,5-a]pyrimidin-7-amine;N-methylbut-3-en-2-imine.
What is the SMILES notation for N-ethyl-5-piperidin-3-yl-3-(1,3-thiazol-5-yl)pyrazolo[1,5-a]pyrimidin-7-amine;N-methylbut-3-en-2-imine?
The canonical SMILES for N-ethyl-5-piperidin-3-yl-3-(1,3-thiazol-5-yl)pyrazolo[1,5-a]pyrimidin-7-amine;N-methylbut-3-en-2-imine is C=C/C(C)=N/C.CCNc1cc(C2CCCNC2)nc2c(-c3cncs3)cnn12.
What is the InChIKey of N-ethyl-5-piperidin-3-yl-3-(1,3-thiazol-5-yl)pyrazolo[1,5-a]pyrimidin-7-amine;N-methylbut-3-en-2-imine?
The InChIKey is YMIPXJIHMATVKJ-MXDQRGINSA-N. The full InChI is InChI=1S/C16H20N6S.C5H9N/c1-2-19-15-6-13(11-4-3-5-17-7-11)21-16-12(8-20-22(15)16)14-9-18-10-23-14;1-4-5(2)6-3/h6,8-11,17,19H,2-5,7H2,1H3;4H,1H2,2-3H3/b;6-5+.
What are the key properties of N-ethyl-5-piperidin-3-yl-3-(1,3-thiazol-5-yl)pyrazolo[1,5-a]pyrimidin-7-amine;N-methylbut-3-en-2-imine?
N-ethyl-5-piperidin-3-yl-3-(1,3-thiazol-5-yl)pyrazolo[1,5-a]pyrimidin-7-amine;N-methylbut-3-en-2-imine has a molecular weight of 411.58 g/mol, XLogP of 4.01, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-5-piperidin-3-yl-3-(1,3-thiazol-5-yl)pyrazolo[1,5-a]pyrimidin-7-amine;N-methylbut-3-en-2-imine is sourced from PubChem (CID 143803577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).